3-(2-methylpropyl)-4-oxo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]phthalazine-1-carboxamide

C23H21N5O3 — CID 49035047

IUPAC3-(2-methylpropyl)-4-oxo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]phthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)Nc2cccc(-c3ccc(=O)[nH]n3)c2)c2ccccc2c1=O
InChIInChI=1S/C23H21N5O3/c1-14(2)13-28-23(31)18-9-4-3-8-17(18)21(27-28)22(30)24-16-7-5-6-15(12-16)19-10-11-20(29)26-25-19/h3-12,14H,13H2,1-2H3,(H,24,30)(H,26,29)
InChIKeyAIPGMMHJDCKMLF-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.06
Rot. Bonds5

About 3-(2-methylpropyl)-4-oxo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]phthalazine-1-carboxamide

3-(2-methylpropyl)-4-oxo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]phthalazine-1-carboxamide (PubChem CID 49035047) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-oxo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-oxo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]phthalazine-1-carboxamide
PubChem CID49035047
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name3-(2-methylpropyl)-4-oxo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]phthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)Nc2cccc(-c3ccc(=O)[nH]n3)c2)c2ccccc2c1=O
InChIInChI=1S/C23H21N5O3/c1-14(2)13-28-23(31)18-9-4-3-8-17(18)21(27-28)22(30)24-16-7-5-6-15(12-16)19-10-11-20(29)26-25-19/h3-12,14H,13H2,1-2H3,(H,24,30)(H,26,29)
InChIKeyAIPGMMHJDCKMLF-UHFFFAOYSA-N
XLogP3.06
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968
3-(2-methylpropyl)-4-oxo-N-[3-(sulfamoylamino)phenyl]phthalazine-1-carboxamide
CID 55551620
N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118
N-(3,5-difluorophenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 134061493
N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51159012
3-(2-methylpropyl)-4-oxo-N-(4-propylphenyl)phthalazine-1-carboxamide
CID 9293948
N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 7935649
N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51148476
N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815755
N-(4-ethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815668
N-(4-chloro-2-methylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815704
3-(2-methylpropyl)-4-oxo-N-pyridin-2-ylphthalazine-1-carboxamide
CID 51194000

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-oxo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]phthalazine-1-carboxamide?
The IUPAC name of 3-(2-methylpropyl)-4-oxo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]phthalazine-1-carboxamide (CID 49035047) is 3-(2-methylpropyl)-4-oxo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-(2-methylpropyl)-4-oxo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-(2-methylpropyl)-4-oxo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]phthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)Nc2cccc(-c3ccc(=O)[nH]n3)c2)c2ccccc2c1=O.
What is the InChIKey of 3-(2-methylpropyl)-4-oxo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]phthalazine-1-carboxamide?
The InChIKey is AIPGMMHJDCKMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-14(2)13-28-23(31)18-9-4-3-8-17(18)21(27-28)22(30)24-16-7-5-6-15(12-16)19-10-11-20(29)26-25-19/h3-12,14H,13H2,1-2H3,(H,24,30)(H,26,29).
What are the key properties of 3-(2-methylpropyl)-4-oxo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]phthalazine-1-carboxamide?
3-(2-methylpropyl)-4-oxo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]phthalazine-1-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-oxo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]phthalazine-1-carboxamide is sourced from PubChem (CID 49035047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).